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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 5390   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
AGTR1


(RAT)
BDBM50240609
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
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0.120n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50240609
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
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0.120n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50240609
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
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0.170n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM82077
PNG
(Angiotensin II | CAS_11128-99-7 | NSC_439662)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(C)=O
Show InChI InChI=1S/C57H80N16O12/c1-6-32(4)48(72-52(81)42(23-35-16-18-38(75)19-17-35)68-54(83)47(31(2)3)71-50(79)40(14-10-20-63-57(59)60)66-49(78)39(58)26-46(76)77)55(84)69-43(24-36-27-61-29-64-36)51(80)70-44(25-37-28-62-30-65-37)56(85)73-21-11-15-45(73)53(82)67-41(33(5)74)22-34-12-8-7-9-13-34/h7-9,12-13,16-19,27-32,39-45,47-48,75H,6,10-11,14-15,20-26,58H2,1-5H3,(H,61,64)(H,62,65)(H,66,78)(H,67,82)(H,68,83)(H,69,84)(H,70,80)(H,71,79)(H,72,81)(H,76,77)(H4,59,60,63)
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0.210n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM82077
PNG
(Angiotensin II | CAS_11128-99-7 | NSC_439662)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(C)=O
Show InChI InChI=1S/C57H80N16O12/c1-6-32(4)48(72-52(81)42(23-35-16-18-38(75)19-17-35)68-54(83)47(31(2)3)71-50(79)40(14-10-20-63-57(59)60)66-49(78)39(58)26-46(76)77)55(84)69-43(24-36-27-61-29-64-36)51(80)70-44(25-37-28-62-30-65-37)56(85)73-21-11-15-45(73)53(82)67-41(33(5)74)22-34-12-8-7-9-13-34/h7-9,12-13,16-19,27-32,39-45,47-48,75H,6,10-11,14-15,20-26,58H2,1-5H3,(H,61,64)(H,62,65)(H,66,78)(H,67,82)(H,68,83)(H,69,84)(H,70,80)(H,71,79)(H,72,81)(H,76,77)(H4,59,60,63)
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0.280n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM82077
PNG
(Angiotensin II | CAS_11128-99-7 | NSC_439662)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(C)=O
Show InChI InChI=1S/C57H80N16O12/c1-6-32(4)48(72-52(81)42(23-35-16-18-38(75)19-17-35)68-54(83)47(31(2)3)71-50(79)40(14-10-20-63-57(59)60)66-49(78)39(58)26-46(76)77)55(84)69-43(24-36-27-61-29-64-36)51(80)70-44(25-37-28-62-30-65-37)56(85)73-21-11-15-45(73)53(82)67-41(33(5)74)22-34-12-8-7-9-13-34/h7-9,12-13,16-19,27-32,39-45,47-48,75H,6,10-11,14-15,20-26,58H2,1-5H3,(H,61,64)(H,62,65)(H,66,78)(H,67,82)(H,68,83)(H,69,84)(H,70,80)(H,71,79)(H,72,81)(H,76,77)(H4,59,60,63)
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0.310n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM86060
PNG
(CAS_123794 | CGP 42112 | NSC_123794)
Show SMILES CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCNC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(O)=O
Show InChI InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)
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0.370n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50006909
PNG
(2-Butyl-5-chloro-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
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0.570n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50006909
PNG
(2-Butyl-5-chloro-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
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0.670n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50287290
PNG
(CHEMBL34866 | KRH-594 | Potassium; 2-[5-ethyl-3-[2...)
Show SMILES CCc1nn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)c(=NC(=O)C2=C(CCC2)C([O-])=O)s1
Show InChI InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)/p-1
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0.670n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006909
PNG
(2-Butyl-5-chloro-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
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0.970n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
AGTR1


(RAT)
BDBM50287290
PNG
(CHEMBL34866 | KRH-594 | Potassium; 2-[5-ethyl-3-[2...)
Show SMILES CCc1nn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)c(=NC(=O)C2=C(CCC2)C([O-])=O)s1
Show InChI InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)/p-1
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1.02n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50287290
PNG
(CHEMBL34866 | KRH-594 | Potassium; 2-[5-ethyl-3-[2...)
Show SMILES CCc1nn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)c(=NC(=O)C2=C(CCC2)C([O-])=O)s1
Show InChI InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)/p-1
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1.24n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50287290
PNG
(CHEMBL34866 | KRH-594 | Potassium; 2-[5-ethyl-3-[2...)
Show SMILES CCc1nn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)c(=NC(=O)C2=C(CCC2)C([O-])=O)s1
Show InChI InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)/p-1
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9.36E+3n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50006909
PNG
(2-Butyl-5-chloro-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50240609
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



Shinshu University

Curated by PDSP Ki Database




Fundam Clin Pharmacol 16: 317-23 (2002)


BindingDB Entry DOI: 10.7270/Q2697259
More data for this
Ligand-Target Pair